Jonathan Yates - Research

Magnetic Resonance
The development of computational techniques to calculate magnetic resonance parameters in the solid-state, including;
NMR chemical shifts and spin-spin (J) couplings, electric field gradients, EPR g-tensor and hyperfine tensors. Applications include glasses, polymorphs of pharmaceutical compounds and studies of hydrogen-bonding.Software Developed:CASTEP-NMR (see also CASTEP homepage and GIPAW a solid-state theory of NMR)

Electron Energy Loss Spectrocopy
The development of computational techniques to support electron micrscopy, specifically core-loss and low-loss EELS. Applications are to range of materials propblems including nanomaterials and interface layers.Software developed:Optados and CASTEP